3-({1-[(2-chloro-6-fluorophenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl}methyl)imidazolidine-2,4-dione

• ChemBase编号: 853843
• 分子式: C16H17ClFN5O2
• 平均质量: 365.7898832
• 单一同位素质量: 365.10548071
• SMILES: N1(C(=O)NCC1=O)Cc1nc(nn1Cc1c(Cl)cccc1F)C(C)C
• Canonical SMILES: CC(c1nc(n(n1)Cc1c(F)cccc1Cl)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C16H17ClFN5O2/c1-9(2)15-20-13(8-22-14(24)6-19-16(22)25)23(21-15)7-10-11(17)4-3-5-12(10)18/h3-5,9H,6-8H2,1-2H3,(H,19,25)
• InChIKey: KZZFHAIUKPGIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(2-chloro-6-fluorophenyl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl}methyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-({2-[(2-chloro-6-fluorophenyl)methyl]-5-isopropyl-1,2,4-triazol-3-yl}methyl)imidazolidine-2,4-dione
• 别名: 3-{[1-(2-chloro-6-fluorobenzyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.636287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6737685
• LogD (pH = 7.4): 2.673546
• Log P: 2.6737962
• 摩尔折射率: 101.4195 cm^3
• 极化性: 33.82702 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5